GENERAL INFO

Title: 000093246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 O 4 P 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -992.005528931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8714 0.9052 -0.4854 1.3469

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6617 -84.1476 -93.3327 -1.7997 -0.6173 -0.6023

JOB |

Energies

Energy Value Units
SCF Done: -992.005539650 Eh
Zero-point correction 0.207177 Eh
Thermal correction to Energy 0.222846 Eh
Thermal correction to Enthalpy 0.223790 Eh
Thermal correction to Gibbs Free Energy 0.161991 Eh
Sum of electronic and zero-point Energies -991.798363 Eh
Sum of electronic and thermal Energies -991.782694 Eh
Sum of electronic and thermal Enthalpies -991.781750 Eh
Sum of electronic and thermal Free Energies -991.843548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9012 -0.9844 -0.1804 1.3468

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2106 -84.2119 -93.0857 -2.0786 -0.3502 -1.4671

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